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Chemical ID: 3928072
Chemical ID:
3928072
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-acetamide
SMILES [?]:
CC(C)NC(=O)CSc1nnc(n1C)Cc2ccccc2
InChi [?]:
InChI=1/C15H20N4OS/c1-11(2)16-14(20)10-21-15-18-17-13(19(15)3)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,3,14,19,18,20,17,21,15,7,2,16,12,5,9,4,11,10,13,6,8/E:(1,2)(5,6)(7,8)/rA:21nCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N4OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2626 |
Area: | 525.005 |
Solvation: | -2.86256 |
Coulombic: | -33.0324 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.66 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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